Geometry & MOs

Info

ID:

297943

PubChem CID:

117636614

Reduced:

S2F3N7H28C29 (1)

Stoich.:

A2B3C7D28E29 (1)

Weight, g/mol:

558.20248

ΔHf, kcal/mol:

-27.48

Dipole, Da:

1.94

IP(EA), eV:

 -8.8(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2,3-dihydroxypropyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CC3=CN=C(S3)C)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations